(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate

C19H20ClN5O3 — CID 142358810

IUPAC(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O3/c1-13-5-4-6-18(25-19(26)24(3)22-23-25)17(13)12-28-21-14(2)27-11-15-7-9-16(20)10-8-15/h4-10H,11-12H2,1-3H3
InChIKeyWYJQOTHVQTUQTG-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.99
Rot. Bonds6

About (4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate

(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate (PubChem CID 142358810) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
PubChem CID142358810
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O3/c1-13-5-4-6-18(25-19(26)24(3)22-23-25)17(13)12-28-21-14(2)27-11-15-7-9-16(20)10-8-15/h4-10H,11-12H2,1-3H3
InChIKeyWYJQOTHVQTUQTG-UHFFFAOYSA-N
XLogP2.99
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049208
1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118451309
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
1-methyl-4-[3-methyl-2-[(4-methylphenyl)methoxymethyl]phenyl]tetrazol-5-one
CID 118054306
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(3-phenylmethoxyiminobutan-2-ylidene)propanehydrazonate
CID 153296946
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
methyl (NE,Z)-N-[1-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethylidene]benzenecarbohydrazonate
CID 121388720
N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
CID 123457355
1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118411978
1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412121

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate?
The IUPAC name of (4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate (CID 142358810) is (4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate?
The canonical SMILES for (4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate is CC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate?
The InChIKey is WYJQOTHVQTUQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-13-5-4-6-18(25-19(26)24(3)22-23-25)17(13)12-28-21-14(2)27-11-15-7-9-16(20)10-8-15/h4-10H,11-12H2,1-3H3.
What are the key properties of (4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate?
(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate has a molecular weight of 401.85 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate is sourced from PubChem (CID 142358810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).